5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H24F2N6O2S — CID 74983239

IUPAC5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N
InChIInChI=1S/C22H24F2N6O2S/c1-30-19(11-6-8-14(25)16(32-2)9-7-11)15(10-27-30)28-21(31)18-20(26)33-22(29-18)17-12(23)4-3-5-13(17)24/h3-5,7,10,14,16H,6,8-9,25-26H2,1-2H3,(H,28,31)/t14-,16-/m0/s1
InChIKeyPAVNCDZYJRLXEP-HOCLYGCPSA-N
MW474.54 g/mol
LogP3.57
Rot. Bonds5

About 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983239) has the molecular formula C22H24F2N6O2S and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID74983239
Molecular FormulaC22H24F2N6O2S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N
InChIInChI=1S/C22H24F2N6O2S/c1-30-19(11-6-8-14(25)16(32-2)9-7-11)15(10-27-30)28-21(31)18-20(26)33-22(29-18)17-12(23)4-3-5-13(17)24/h3-5,7,10,14,16H,6,8-9,25-26H2,1-2H3,(H,28,31)/t14-,16-/m0/s1
InChIKeyPAVNCDZYJRLXEP-HOCLYGCPSA-N
XLogP3.57
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 74983239) is 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CO[C@H]1CC=C(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@@H]1N.
What is the InChIKey of 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PAVNCDZYJRLXEP-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H24F2N6O2S/c1-30-19(11-6-8-14(25)16(32-2)9-7-11)15(10-27-30)28-21(31)18-20(26)33-22(29-18)17-12(23)4-3-5-13(17)24/h3-5,7,10,14,16H,6,8-9,25-26H2,1-2H3,(H,28,31)/t14-,16-/m0/s1.
What are the key properties of 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4S,5S)-5-amino-4-methoxycyclohepten-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).